Compound Detail

CHEMBL1430473

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O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1430473
Phase	Preclinical
Structure Type	MOL
InChI Key	WGUAPOVFDKLQGB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.7

MW (Da)

2.49

ALogP

HBA

HBD

112.7

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 5.42

EC50 3 meas. best 4.94

Ki 1 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.42	5.42	3840.0	1
Troponin, cardiac muscle CHEMBL2095202	IC50	4.96	4.96	10997.0	1
Protein RecA CHEMBL1741171	EC50	4.94	4.94	11500.0	1
Mannan-binding lectin serine protease 2 CHEMBL4295646	Ki	4.76	4.76	17500.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.72	4.72	19148.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	4.65	4.65	22400.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.45	4.44	35393.0	2
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.42	4.42	37800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	3840.0	nM	5.42	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Troponin, cardiac muscle	IC50	=	10997.0	nM	4.96	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Protein RecA	EC50	=	11500.0	nM	4.94	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Mannan-binding lectin serine protease 2	Ki	=	17500.0	nM	4.76	Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay bu...	-
Zinc finger protein mex-5	EC50	=	19148.0	nM	4.72	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Heat shock 70 kDa protein 1A	IC50	=	22400.0	nM	4.65	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
Dual specificity protein phosphatase 6	IC50	=	35393.0	nM	4.45	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	36800.0	nM	4.43	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	37800.0	nM	4.42	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

Data from ChEMBL 36 via Core Engine